3-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 847784
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H20N2O4/c25-14-15-6-9-20-17(12-15)13-24(10-11-28-20)22(27)18-7-8-19(23-21(18)26)16-4-2-1-3-5-16/h1-9,12,25H,10-11,13-14H2,(H,23,26)
• InChIKey: RVPFJJYALQHQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.1090355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1703366
• LogD (pH = 7.4): 1.1695951
• Log P: 1.1703461
• 摩尔折射率: 107.341 cm^3
• 极化性: 40.172386 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.82
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3